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{
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{
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{
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{
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"structure_string": "Y1 Pt3 C1\n1.0\n4.324374 0.000000 0.000000\n0.000000 4.324374 0.000000\n0.000000 0.000000 4.324374\nY Pt C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.500000 C\n",
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{
"id": "mp-1041461",
"created_at": "2022-09-04T14:48:25.701179Z",
"structure_string": "Mg2 V6 P6 O26\n1.0\n6.401280 0.000000 0.000000\n0.000000 7.677392 0.000000\n0.000000 1.779908 9.942767\nMg V P O\n2 6 6 26\ndirect\n0.750000 0.373610 0.184553 Mg\n0.250000 0.626390 0.815447 Mg\n0.250000 0.641827 0.200280 V\n0.750000 0.358173 0.799720 V\n0.250000 0.218775 0.433183 V\n0.500000 0.000000 0.000000 V\n0.750000 0.781225 0.566817 V\n0.000000 0.000000 0.000000 V\n0.250000 0.784428 0.498268 P\n0.750000 0.215572 0.501732 P\n0.250000 0.271907 0.762615 P\n0.750000 0.728093 0.237385 P\n0.750000 0.679492 0.890742 P\n0.250000 0.320508 0.109258 P\n0.750000 0.631319 0.746492 O\n0.563825 0.251341 0.402235 O\n0.250000 0.227128 0.622566 O\n0.545229 0.782905 0.903747 O\n0.750000 0.340185 0.605115 O\n0.750000 0.119890 0.907178 O\n0.250000 0.659815 0.394885 O\n0.045229 0.217095 0.096253 O\n0.250000 0.976435 0.418161 O\n0.750000 0.023565 0.581839 O\n0.063936 0.392021 0.789115 O\n0.250000 0.880110 0.092822 O\n0.563936 0.607979 0.210885 O\n0.750000 0.489292 0.976278 O\n0.750000 0.772872 0.377434 O\n0.454771 0.217095 0.096253 O\n0.936175 0.251341 0.402235 O\n0.436175 0.748659 0.597765 O\n0.436064 0.392021 0.789115 O\n0.250000 0.368681 0.253508 O\n0.750000 0.902692 0.132824 O\n0.250000 0.097308 0.867176 O\n0.936064 0.607979 0.210885 O\n0.954771 0.782905 0.903747 O\n0.063825 0.748659 0.597765 O\n0.250000 0.510708 0.023722 O\n",
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{
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{
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"id": "mp-542079",
"created_at": "2022-09-04T14:48:22.827160Z",
"structure_string": "K12 La4 P8 Se32\n1.0\n18.077291 0.000000 0.000000\n0.000000 9.675436 0.000000\n0.000000 0.082765 10.160532\nK La P Se\n12 4 8 32\ndirect\n0.206691 0.120703 0.372972 K\n0.706691 0.879297 0.127028 K\n0.793309 0.879297 0.627028 K\n0.293309 0.120703 0.872972 K\n0.714506 0.382025 0.626042 K\n0.214506 0.617975 0.873958 K\n0.285494 0.617975 0.373958 K\n0.785494 0.382025 0.126042 K\n0.967771 0.269653 0.513133 K\n0.467771 0.730347 0.986867 K\n0.032229 0.730347 0.486867 K\n0.532229 0.269653 0.013133 K\n0.013585 0.225962 0.970746 La\n0.513585 0.774038 0.529254 La\n0.986415 0.774038 0.029254 La\n0.486415 0.225962 0.470746 La\n0.901788 0.525824 0.777251 P\n0.401788 0.474176 0.722749 P\n0.098212 0.474176 0.222749 P\n0.598212 0.525824 0.277251 P\n0.102585 0.993408 0.754136 P\n0.602585 0.006592 0.745864 P\n0.897415 0.006592 0.245864 P\n0.397415 0.993408 0.254136 P\n0.125463 0.964859 0.970155 Se\n0.625463 0.035141 0.529845 Se\n0.874537 0.035141 0.029845 Se\n0.374537 0.964859 0.470155 Se\n0.018093 0.057227 0.252825 Se\n0.518093 0.942773 0.247175 Se\n0.981907 0.942773 0.747175 Se\n0.481907 0.057227 0.752825 Se\n0.023608 0.537870 0.821140 Se\n0.523608 0.462130 0.678860 Se\n0.976392 0.462130 0.178860 Se\n0.476392 0.537870 0.321140 Se\n0.869120 0.308865 0.827156 Se\n0.369120 0.691135 0.672844 Se\n0.130880 0.691135 0.172844 Se\n0.630880 0.308865 0.327156 Se\n0.114697 0.219107 0.721708 Se\n0.614697 0.780893 0.778292 Se\n0.885303 0.780893 0.278292 Se\n0.385303 0.219107 0.221708 Se\n0.180070 0.874297 0.633851 Se\n0.680070 0.125703 0.866149 Se\n0.819930 0.125703 0.366149 Se\n0.319930 0.874297 0.133851 Se\n0.874148 0.570619 0.570808 Se\n0.374148 0.429381 0.929192 Se\n0.125852 0.429381 0.429192 Se\n0.625852 0.570619 0.070808 Se\n0.158241 0.330328 0.090352 Se\n0.658241 0.669672 0.409648 Se\n0.841759 0.669672 0.909648 Se\n0.341759 0.330328 0.590352 Se\n",
"nsites": 56,
"nelements": 4,
"elements": [
"K",
"La",
"P",
"Se"
],
"chemical_system": "K-La-P-Se",
"density": 3.550043434590643,
"density_atomic": 0.03151139903714967,
"volume": 1777.1346785961498,
"volume_molar": 19.110991399970306,
"formula_full": "K12 La4 P8 Se32",
"formula_reduced": "K3La(PSe4)2",
"formula_anonymous": "AB2C3D8",
"energy": -255.29631851,
"energy_per_atom": -4.558862830535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.19231851,
"band_gap": 1.4575,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0174185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.097000Z",
"spacegroup": 14
}
]
}